(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane

C28H40O6S2 — CID 10414833

IUPAC(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H40O6S2/c1-7-35-27(36-8-2)26(32-18-21-11-15-23(30-6)16-12-21)25(24-19-33-28(3,4)34-24)31-17-20-9-13-22(29-5)14-10-20/h9-16,24-27H,7-8,17-19H2,1-6H3/t24-,25-,26+/m1/s1
InChIKeyOCJWUFOSFUFSQG-CYXNTTPDSA-N
MW536.76 g/mol
LogP6.16
Rot. Bonds15

About (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10414833) has the molecular formula C28H40O6S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10414833
Molecular FormulaC28H40O6S2
Molecular Weight536.76 g/mol
Exact Mass536.23
IUPAC Name(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H40O6S2/c1-7-35-27(36-8-2)26(32-18-21-11-15-23(30-6)16-12-21)25(24-19-33-28(3,4)34-24)31-17-20-9-13-22(29-5)14-10-20/h9-16,24-27H,7-8,17-19H2,1-6H3/t24-,25-,26+/m1/s1
InChIKeyOCJWUFOSFUFSQG-CYXNTTPDSA-N
XLogP6.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane (CID 10414833) is (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane is CCSC(SCC)[C@@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is OCJWUFOSFUFSQG-CYXNTTPDSA-N. The full InChI is InChI=1S/C28H40O6S2/c1-7-35-27(36-8-2)26(32-18-21-11-15-23(30-6)16-12-21)25(24-19-33-28(3,4)34-24)31-17-20-9-13-22(29-5)14-10-20/h9-16,24-27H,7-8,17-19H2,1-6H3/t24-,25-,26+/m1/s1.
What are the key properties of (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 536.76 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10414833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).